biod.pnpi.spb.ru
/
alexxy
/
gromacs.git
/ history
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
shortlog
|
log
|
commit
|
commitdiff
|
tree
first ⋅ prev ⋅
next
Allow trjconv to keep some box dimensions unchanged.
[alexxy/gromacs.git]
/
src
/
2014-05-24
Rossen Apostolov
Allow trjconv to keep some box dimensions unchanged.
tree
|
commitdiff
2014-05-22
Teemu Murtola
Fix static group list indices in selection prompt
tree
|
commitdiff
2014-05-22
Berk Hess
Avoid energy drift with verlet-buffer-tolerance
tree
|
commitdiff
2014-05-22
Mark Abraham
Clarified docs for use of mdrun -nstlist
tree
|
commitdiff
2014-05-20
Mark Abraham
Fix copyright years for new code
tree
|
commitdiff
2014-05-20
Mark Abraham
Add note about correct calling of wallcycle counter
tree
|
commitdiff
2014-05-18
Mark Abraham
Fix indenting of .tpr parameter dump in mdrun log file
tree
|
commitdiff
2014-05-10
Roland Schulz
Merge release-4-6 into release-5-0
tree
|
commitdiff
2014-05-09
Alexey Shvetsov
Fix clang 3.5 warnings regarding *abs*
tree
|
commitdiff
2014-05-09
Berk Hess
Minor tweaks to the DD setup
tree
|
commitdiff
2014-05-09
Roland Schulz
Fix comparison of array to NULL
tree
|
commitdiff
2014-05-09
Roland Schulz
Merge "Merge branch release-4-6 into release-5-0" into...
tree
|
commitdiff
2014-05-09
Roland Schulz
Fix OpenMP scope error
tree
|
commitdiff
2014-05-09
Roland Schulz
Fix OpenMP unproteced update bug
tree
|
commitdiff
2014-05-01
Teemu Murtola
Fix incorrect limits in FloatOptionStorage
tree
|
commitdiff
2014-04-30
Roland Schulz
Fix usage of gmx_eof
tree
|
commitdiff
2014-04-29
Mark Abraham
Merge branch release-4-6 into release-5-0
tree
|
commitdiff
2014-04-29
Berk Hess
Removed truncation of nrdf in v-rescale thermostat
tree
|
commitdiff
2014-04-29
Justin Lemkul
Made ORCA compile.
tree
|
commitdiff
2014-04-24
Magnus Lundborg
More efficient TNG selection group creation
tree
|
commitdiff
2014-04-23
Berk Hess
Fixed nbnxn FE list allocation issue
tree
|
commitdiff
2014-04-22
Roland Schulz
Fix memory error in asc format IO
tree
|
commitdiff
2014-04-21
Michael Shirts
Issue warnings for potential switch w/o defining switch...
tree
|
commitdiff
2014-04-16
Magnus Lundborg
Fixed bug inverting compression precision.
tree
|
commitdiff
2014-04-16
Roland Schulz
Fix whitespace
tree
|
commitdiff
2014-04-14
Roland Schulz
Improve language choice
tree
|
commitdiff
2014-04-10
Mark Abraham
Merge branch 'release-4-6' into release-5-0
tree
|
commitdiff
2014-04-10
Mark Abraham
Further fix to gmx tune-pme
tree
|
commitdiff
2014-04-09
Carlo Camilloni
Fixed g_rmsdist NOE calculation
tree
|
commitdiff
2014-04-07
Mark Abraham
Fix invalid dereference in g_tune_pme
tree
|
commitdiff
2014-04-07
Erik Lindahl
Make sure water optimization is disabled for esoteric...
tree
|
commitdiff
2014-04-07
Teemu Murtola
Doxygen documentation for version.h
tree
|
commitdiff
2014-04-04
Teemu Murtola
Remove ancient SGI-specific code
tree
|
commitdiff
2014-04-04
Teemu Murtola
Clean up gmx_fatal.*
tree
|
commitdiff
2014-04-03
Mark Abraham
Move string-parsing code to where it can be reused
tree
|
commitdiff
2014-04-02
David van der Spoel
Removed possibility of compiling with GSL.
tree
|
commitdiff
2014-04-02
Teemu Murtola
Move string2.* to utility/cstringutil.*
tree
|
commitdiff
2014-04-02
Mark Abraham
Fixes for g_tune_pme for 5.0
tree
|
commitdiff
2014-04-02
Mark Abraham
Fix bug accumulating nrank_pp_intranode on PME ranks
tree
|
commitdiff
2014-04-02
Berk Hess
Added LJ-PME and LJ Pot-switch to PME load estimate
tree
|
commitdiff
2014-04-02
Mark Abraham
Re-use gmx_greatest_common_divisor()
tree
|
commitdiff
2014-04-01
Teemu Murtola
Move smalloc.h to utility/
tree
|
commitdiff
2014-03-31
Teemu Murtola
Remove #include <...> for local files in gmx-view
tree
|
commitdiff
2014-03-31
David van der Spoel
Fixed compilation issue in fgrid.cpp due to int/enum
tree
|
commitdiff
2014-03-31
Rossen Apostolov
Added CMake support for Extrae.
tree
|
commitdiff
2014-03-31
Teemu Murtola
Clean up smalloc.h
tree
|
commitdiff
2014-03-31
Carsten Kutzner
Fix documentation of swap/enums.h
tree
|
commitdiff
2014-03-31
Teemu Murtola
Move some math headers away from legacyheaders/
tree
|
commitdiff
2014-03-31
Teemu Murtola
Remove dependency on commandline/ from oenv.cpp
tree
|
commitdiff
2014-03-30
Teemu Murtola
Clean up string2.h-related includes
tree
|
commitdiff
2014-03-29
Christian Wennberg
Free-energy support for LJ-PME
tree
|
commitdiff
2014-03-29
Teemu Murtola
Optimize intermodule dependencies
tree
|
commitdiff
2014-03-29
Teemu Murtola
Improve version information handling
tree
|
commitdiff
2014-03-28
Carsten Kutzner
Fix documentation issues for interactive MD module.
tree
|
commitdiff
2014-03-28
Christian Wennberg
New VDW kernel flavour for LJ-PME and updated group...
tree
|
commitdiff
2014-03-27
Teemu Murtola
Misc. Doxygen fixes
tree
|
commitdiff
2014-03-27
Teemu Murtola
Move thread_mpi to src/external/
tree
|
commitdiff
2014-03-26
Mark Abraham
Fix use of inline in IMD
tree
|
commitdiff
2014-03-26
Daniel Landau
Add Cray compiler support
tree
|
commitdiff
2014-03-26
Carsten Kutzner
Documentation house-keeping in file swapcoords.c
tree
|
commitdiff
2014-03-26
Martin Hoefling
Interactive Molecular Dynamics (IMD)
tree
|
commitdiff
2014-03-24
Berk Hess
Adds cut-off checks for triclinic domain decomposition
tree
|
commitdiff
2014-03-24
Teemu Murtola
Remove gmxpreprocess from include path
tree
|
commitdiff
2014-03-23
Mark Abraham
Merge branch release-4-6
tree
|
commitdiff
2014-03-23
Berk Hess
Fixed bug in parallel v/f constraining
tree
|
commitdiff
2014-03-23
Berk Hess
CUDA cut-off kernels now shift exclusion energies
tree
|
commitdiff
2014-03-23
Mark Abraham
Fix print_date_and_time
tree
|
commitdiff
2014-03-18
Roland Schulz
Fix dependencies on config.h for typedefs.h
tree
|
commitdiff
2014-03-18
Christian Wennberg
Renaming in PME-routines
tree
|
commitdiff
2014-03-18
Christian Wennberg
Bugfix in LJ-PME without electrostatics
tree
|
commitdiff
2014-03-18
Teemu Murtola
Remove interactive help from core selection parser
tree
|
commitdiff
2014-03-18
Teemu Murtola
Improve interactive selection input
tree
|
commitdiff
2014-03-17
Rossen Apostolov
Cleaned up endif/else-s in CMakeLists.txt and *.cmake...
tree
|
commitdiff
2014-03-17
Mark Abraham
House-keeping for MTTK
tree
|
commitdiff
2014-03-17
Mark Abraham
Merge "Merge branch release-4-6"
tree
|
commitdiff
2014-03-17
Mark Abraham
Merge branch release-4-6
tree
|
commitdiff
2014-03-17
Mark Abraham
Fix perturbation to Verlet scheme when not perturbing
tree
|
commitdiff
2014-03-16
Erik Lindahl
Use a constant instead of sizeof(int) for SSE2 immediat...
tree
|
commitdiff
2014-03-14
Carsten Kutzner
Avoid cross product with zero vector in rotational...
tree
|
commitdiff
2014-03-14
Carsten Kutzner
The van der Waals radius must equal the Coulomb radius...
tree
|
commitdiff
2014-03-11
Christoph Junghans
Install enums.h
tree
|
commitdiff
2014-03-11
Mark Abraham
Avoid array-bounds warnings with gcc 4.8.2
tree
|
commitdiff
2014-03-11
Rossen Apostolov
Removed .itp files from top level directory.
tree
|
commitdiff
2014-03-11
Berk Hess
PME load balancing now works with LJ-PME
tree
|
commitdiff
2014-03-11
Teemu Murtola
Fix misc. Doxygen issues
tree
|
commitdiff
2014-03-11
Roland Schulz
Don't disable MSVC warnings in config.h
tree
|
commitdiff
2014-03-11
Roland Schulz
Replace inline with gmx_inline
tree
|
commitdiff
2014-03-10
Mark Abraham
Fix dependency on swapcoords enums
tree
|
commitdiff
2014-03-08
Teemu Murtola
Remove some unnecessary declarations
tree
|
commitdiff
2014-03-06
Rossen Apostolov
Removed the deprecated gmx.ff and gmx2.ff.
tree
|
commitdiff
2014-03-06
Roland Schulz
Use gmx_int64_t for gmx_off_t
tree
|
commitdiff
2014-03-06
Berk Hess
Fixed exit with FEP with PME nodes without LJ-PME
tree
|
commitdiff
2014-03-06
ngoga
Martini CG - Combined angle-torsion potentials
tree
|
commitdiff
2014-03-05
Roland Schulz
Remove dependency on TNG in trxio.h
tree
|
commitdiff
2014-03-05
Roland Schulz
Report MIC SIMD correctly
tree
|
commitdiff
2014-03-05
Mark Abraham
Merge "Merge release-4-6 into master"
tree
|
commitdiff
2014-03-05
Berk Hess
Buffer estimate now works with rvd-switch=0
tree
|
commitdiff
2014-03-05
Roland Schulz
Avoid segfault when comparing tpr
tree
|
commitdiff
2014-03-04
Mark Abraham
Add enum and docs for using tpx_version
tree
|
commitdiff
2014-03-03
Roland Schulz
Merge release-4-6 into master
tree
|
commitdiff
next